MMsINC Database Search


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MMsINC code: MMs02288647

Type: Neutral
Formula: C₂₄H₃₃N₂O+

SMILES:

O=C(NC)C(CC[N+]1(CCCC1(C)C)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H32N2O/c1-23(2)16-11-18-26(23,4)19-17-24(22(27)25-3,20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-10,12-15H,11,16-19H2,1-4H3/p+1/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.25 kcal/mol

Physical Properties
Molecular Weight: 365.541 g/mol	logS: -4.28558	SlogP: 4.1278	Reactive groups: 0

Topological Properties
Globularity: 0.295445	Sterimol/B1: 3.63173	Sterimol/B2: 5.70932	Sterimol/B3: 6.23984
Sterimol/B4: 6.31295	Sterimol/L: 14.1001

Surface and Volume Properties
Accessible surface: 616.16	Positive charged surface: 423.969	Negative charged surface: 192.191	Volume: 384.5
Hydrophobic surface: 545.383	Hydrophilic surface: 70.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.